PY9
  Mrv0541 02241214062D          

 23 25  0  0  0  0            999 V2000
    0.0558   -0.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    0.0327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0241   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    2.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    0.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -2.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    0.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4 15  2  0  0  0  0
  5  1  1  0  0  0  0
  6 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 23  1  1  0  0  0
  7 17  1  0  0  0  0
  8 16  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11  9  2  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 18  7  1  0  0  0  0
 20  5  2  0  0  0  0
 21  2  1  0  0  0  0
 22  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08442

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCCN1C(=O)C1=C(O)C=C(O)C=C1)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3/t16-/m1/s1

> <INCHI_KEY>
TWODFUZHWYZBHZ-MRXNPFEDSA-N

> <FORMULA>
C18H19NO3

> <MOLECULAR_WEIGHT>
297.3484

> <EXACT_MASS>
297.136493479

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.09305295328580422

> <JCHEM_AVERAGE_POLARIZABILITY>
30.731671243260877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
4.017566641666667

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.407993786956858

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.0171688369691

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5237014626211087

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
85.75659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08442

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol

$$$$